bis(5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[1-[5-(3-methylphenyl)-3H-pyrrol-2-yl]-2-phenylethyl]-1-oxidopyridin-1-ium);bis(methyl N-[4-[4-chloro-2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-3H-pyrrol-5-yl]phenyl]carbamate)

C126H100Cl6N26O8 — CID 159179030

About bis(5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[1-[5-(3-methylphenyl)-3H-pyrrol-2-yl]-2-phenylethyl]-1-oxidopyridin-1-ium);bis(methyl N-[4-[4-chloro-2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-3H-pyrrol-5-yl]phenyl]carbamate)

bis(5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[1-[5-(3-methylphenyl)-3H-pyrrol-2-yl]-2-phenylethyl]-1-oxidopyridin-1-ium);bis(methyl N-[4-[4-chloro-2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-3H-pyrrol-5-yl]phenyl]carbamate) (PubChem CID 159179030) has the molecular formula C126H100Cl6N26O8 and a molecular weight of 2319.08 g/mol. Its IUPAC name is bis(5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[1-[5-(3-methylphenyl)-3H-pyrrol-2-yl]-2-phenylethyl]-1-oxidopyridin-1-ium);bis(methyl N-[4-[4-chloro-2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-3H-pyrrol-5-yl]phenyl]carbamate).

Molecular Properties

• Compound Name: bis(5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[1-[5-(3-methylphenyl)-3H-pyrrol-2-yl]-2-phenylethyl]-1-oxidopyridin-1-ium);bis(methyl N-[4-[4-chloro-2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-3H-pyrrol-5-yl]phenyl]carbamate)
• PubChem CID: 159179030
• Molecular Formula: C126H100Cl6N26O8
• Molecular Weight: 2319.08 g/mol
• Exact Mass: 2314.63
• IUPAC Name: bis(5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[1-[5-(3-methylphenyl)-3H-pyrrol-2-yl]-2-phenylethyl]-1-oxidopyridin-1-ium);bis(methyl N-[4-[4-chloro-2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-3H-pyrrol-5-yl]phenyl]carbamate)
• SMILES: COC(=O)Nc1ccc(C2=C(Cl)CC(C(Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])=N2)cc1.COC(=O)Nc1ccc(C2=C(Cl)CC(C(Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])=N2)cc1.Cc1cccc(C2=CCC(C(Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])=N2)c1.Cc1cccc(C2=CCC(C(Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])=N2)c1
• InChI: InChI=1S/2C32H25Cl2N7O3.2C31H25ClN6O/c2*1-44-32(42)36-24-11-7-21(8-12-24)31-27(34)17-28(37-31)26(15-20-5-3-2-4-6-20)30-13-9-22(18-41(30)43)25-16-23(33)10-14-29(25)40-19-35-38-39-40;2*1-21-6-5-9-23(16-21)28-12-13-29(34-28)27(17-22-7-3-2-4-8-22)31-14-10-24(19-38(31)39)26-18-25(32)11-15-30(26)37-20-33-35-36-37/h2*2-14,16,18-19,26H,15,17H2,1H3,(H,36,42);2*2-12,14-16,18-20,27H,13,17H2,1H3
• InChIKey: KMQMWIHZQCAPCG-UHFFFAOYSA-N
• XLogP: 25.42
• TPSA: 408.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 28
• Rotatable Bonds: 30
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2319.08
LogP ≤ 5	25.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[1-[5-(3-methylphenyl)-3H-pyrrol-2-yl]-2-phenylethyl]-1-oxidopyridin-1-ium);bis(methyl N-[4-[4-chloro-2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-3H-pyrrol-5-yl]phenyl]carbamate)?

The IUPAC name of bis(5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[1-[5-(3-methylphenyl)-3H-pyrrol-2-yl]-2-phenylethyl]-1-oxidopyridin-1-ium);bis(methyl N-[4-[4-chloro-2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-3H-pyrrol-5-yl]phenyl]carbamate) (CID 159179030) is bis(5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[1-[5-(3-methylphenyl)-3H-pyrrol-2-yl]-2-phenylethyl]-1-oxidopyridin-1-ium);bis(methyl N-[4-[4-chloro-2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-3H-pyrrol-5-yl]phenyl]carbamate).

What is the SMILES notation for bis(5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[1-[5-(3-methylphenyl)-3H-pyrrol-2-yl]-2-phenylethyl]-1-oxidopyridin-1-ium);bis(methyl N-[4-[4-chloro-2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-3H-pyrrol-5-yl]phenyl]carbamate)?

The canonical SMILES for bis(5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[1-[5-(3-methylphenyl)-3H-pyrrol-2-yl]-2-phenylethyl]-1-oxidopyridin-1-ium);bis(methyl N-[4-[4-chloro-2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-3H-pyrrol-5-yl]phenyl]carbamate) is COC(=O)Nc1ccc(C2=C(Cl)CC(C(Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])=N2)cc1.COC(=O)Nc1ccc(C2=C(Cl)CC(C(Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])=N2)cc1.Cc1cccc(C2=CCC(C(Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])=N2)c1.Cc1cccc(C2=CCC(C(Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])=N2)c1.

What is the InChIKey of bis(5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[1-[5-(3-methylphenyl)-3H-pyrrol-2-yl]-2-phenylethyl]-1-oxidopyridin-1-ium);bis(methyl N-[4-[4-chloro-2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-3H-pyrrol-5-yl]phenyl]carbamate)?

The InChIKey is KMQMWIHZQCAPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C32H25Cl2N7O3.2C31H25ClN6O/c2*1-44-32(42)36-24-11-7-21(8-12-24)31-27(34)17-28(37-31)26(15-20-5-3-2-4-6-20)30-13-9-22(18-41(30)43)25-16-23(33)10-14-29(25)40-19-35-38-39-40;2*1-21-6-5-9-23(16-21)28-12-13-29(34-28)27(17-22-7-3-2-4-8-22)31-14-10-24(19-38(31)39)26-18-25(32)11-15-30(26)37-20-33-35-36-37/h2*2-14,16,18-19,26H,15,17H2,1H3,(H,36,42);2*2-12,14-16,18-20,27H,13,17H2,1H3.

What are the key properties of bis(5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[1-[5-(3-methylphenyl)-3H-pyrrol-2-yl]-2-phenylethyl]-1-oxidopyridin-1-ium);bis(methyl N-[4-[4-chloro-2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-3H-pyrrol-5-yl]phenyl]carbamate)?

bis(5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[1-[5-(3-methylphenyl)-3H-pyrrol-2-yl]-2-phenylethyl]-1-oxidopyridin-1-ium);bis(methyl N-[4-[4-chloro-2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-3H-pyrrol-5-yl]phenyl]carbamate) has a molecular weight of 2319.08 g/mol, XLogP of 25.42, 30 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for bis(5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[1-[5-(3-methylphenyl)-3H-pyrrol-2-yl]-2-phenylethyl]-1-oxidopyridin-1-ium);bis(methyl N-[4-[4-chloro-2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-3H-pyrrol-5-yl]phenyl]carbamate) is sourced from PubChem (CID 159179030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).